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ACROSORGANICS-ZINC01575578

MMsINC code: MMs00009337

Type: Neutral
Formula: C4H7NO
SMILES:   O=C=NCCC
InChI:   InChI=1/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.21509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.106 g/mol  logS: -0.02031  SlogP: 0.7322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137549  Sterimol/B1: 2.44972  Sterimol/B2: 2.56777  Sterimol/B3: 2.87754
  Sterimol/B4: 2.93169  Sterimol/L: 9.66986 
 
 Surface and Volume Properties
  Accessible surface: 263.962  Positive charged surface: 179.689  Negative charged surface: 84.273  Volume: 93.25
  Hydrophobic surface: 140.266  Hydrophilic surface: 123.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.